8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C31H32FN2O+ — CID 123139966

IUPAC8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4cc(C(C)C)c(F)c(C(C)C)c4)c[n+]3C)c(C)ccc12
InChIInChI=1S/C31H32FN2O/c1-17(2)25-14-22(15-26(18(3)4)29(25)32)21-10-13-27(34(7)16-21)28-19(5)8-11-23-24-12-9-20(6)33-31(24)35-30(23)28/h8-18H,1-7H3/q+1
InChIKeyHPZRRZVXHZXROE-UHFFFAOYSA-N
MW467.61 g/mol
LogP8.14
Rot. Bonds4

About 8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123139966) has the molecular formula C31H32FN2O+ and a molecular weight of 467.61 g/mol. Its IUPAC name is 8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123139966
Molecular FormulaC31H32FN2O+
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4cc(C(C)C)c(F)c(C(C)C)c4)c[n+]3C)c(C)ccc12
InChIInChI=1S/C31H32FN2O/c1-17(2)25-14-22(15-26(18(3)4)29(25)32)21-10-13-27(34(7)16-21)28-19(5)8-11-23-24-12-9-20(6)33-31(24)35-30(23)28/h8-18H,1-7H3/q+1
InChIKeyHPZRRZVXHZXROE-UHFFFAOYSA-N
XLogP8.14
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 123139966) is 8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc(-c4cc(C(C)C)c(F)c(C(C)C)c4)c[n+]3C)c(C)ccc12.
What is the InChIKey of 8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is HPZRRZVXHZXROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN2O/c1-17(2)25-14-22(15-26(18(3)4)29(25)32)21-10-13-27(34(7)16-21)28-19(5)8-11-23-24-12-9-20(6)33-31(24)35-30(23)28/h8-18H,1-7H3/q+1.
What are the key properties of 8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 467.61 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123139966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).